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Information card for entry 2021950
Preview
| Coordinates | 2021950.cif |
|---|---|
| Structure factors | 2021950.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(2,3-Dimethylphenoxy)ethyl]piperidin-4-ol <i>N</i>-oxide monohydrate |
|---|---|
| Formula | C15 H25 N O4 |
| Calculated formula | C15 H25 N O4 |
| SMILES | c1ccc(c(c1OCCN1(CCC(CC1)O)=O)C)C.O |
| Title of publication | Influence of the position of the methyl substituent and <i>N</i>-oxide formation on the geometry and intermolecular interactions of 1-(phenoxyethyl)piperidin-4-ol derivatives |
| Authors of publication | Żesławska, Ewa; Kalinowska-Tłuścik, Justyna; Nitek, Wojciech; Marona, Henryk; Waszkielewicz, Anna M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 30 - 36 |
| a | 19.3892 ± 0.0003 Å |
| b | 6.1746 ± 0.0001 Å |
| c | 12.6588 ± 0.0002 Å |
| α | 90° |
| β | 100.87 ± 0.001° |
| γ | 90° |
| Cell volume | 1488.33 ± 0.04 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246414 (current) | 2020-01-01 | cif/ hkl/ Adding structures of 2021948, 2021949, 2021950 via cif-deposit CGI script. |
2021950.cif 2021950.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.